5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide

C43H13F74O4PS2 — CID 101197430

About 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide

5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 101197430) has the molecular formula C43H13F74O4PS2 and a molecular weight of 2094.53 g/mol. Its IUPAC name is 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

• Compound Name: 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide
• PubChem CID: 101197430
• Molecular Formula: C43H13F74O4PS2
• Molecular Weight: 2094.53 g/mol
• Exact Mass: 2093.88
• IUPAC Name: 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide
• SMILES: O=P1(O)OCC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1
• InChI: InChI=1S/C43H13F74O4PS2/c44-8(45,10(48,49)12(52,53)14(56,57)16(60,61)18(64,65)20(68,69)22(72,73)24(76,77)26(80,81)28(84,85)30(88,89)32(92,93)34(96,97)36(100,101)38(104,105)40(108,109)42(112,113)114)1-3-123-7(5-120-122(118,119)121-6-7)124-4-2-9(46,47)11(50,51)13(54,55)15(58,59)17(62,63)19(66,67)21(70,71)23(74,75)25(78,79)27(82,83)29(86,87)31(90,91)33(94,95)35(98,99)37(102,103)39(106,107)41(110,111)43(115,116)117/h1-6H2,(H,118,119)
• InChIKey: CYYPMKQPKRSZTN-UHFFFAOYSA-N
• XLogP: 25.80
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2094.53
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The IUPAC name of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide (CID 101197430) is 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide.

What is the SMILES notation for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The canonical SMILES for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide is O=P1(O)OCC(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CO1.

What is the InChIKey of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

The InChIKey is CYYPMKQPKRSZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H13F74O4PS2/c44-8(45,10(48,49)12(52,53)14(56,57)16(60,61)18(64,65)20(68,69)22(72,73)24(76,77)26(80,81)28(84,85)30(88,89)32(92,93)34(96,97)36(100,101)38(104,105)40(108,109)42(112,113)114)1-3-123-7(5-120-122(118,119)121-6-7)124-4-2-9(46,47)11(50,51)13(54,55)15(58,59)17(62,63)19(66,67)21(70,71)23(74,75)25(78,79)27(82,83)29(86,87)31(90,91)33(94,95)35(98,99)37(102,103)39(106,107)41(110,111)43(115,116)117/h1-6H2,(H,118,119).

What are the key properties of 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide?

5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 2094.53 g/mol, XLogP of 25.80, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 101197430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).